(3S)-4-methoxy-4-oxo-3-[3-(pyridin-2-ylamino)propanoylamino]butanoic acid

C13H17N3O5 — CID 166386107

IUPAC(3S)-4-methoxy-4-oxo-3-[3-(pyridin-2-ylamino)propanoylamino]butanoic acid
SMILESCOC(=O)[C@H](CC(=O)O)NC(=O)CCNc1ccccn1
InChIInChI=1S/C13H17N3O5/c1-21-13(20)9(8-12(18)19)16-11(17)5-7-15-10-4-2-3-6-14-10/h2-4,6,9H,5,7-8H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyRYKKEOCVPXTWAX-VIFPVBQESA-N
MW295.29 g/mol
LogP0.02
Rot. Bonds8

About (3S)-4-methoxy-4-oxo-3-[3-(pyridin-2-ylamino)propanoylamino]butanoic acid

(3S)-4-methoxy-4-oxo-3-[3-(pyridin-2-ylamino)propanoylamino]butanoic acid (PubChem CID 166386107) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is (3S)-4-methoxy-4-oxo-3-[3-(pyridin-2-ylamino)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-methoxy-4-oxo-3-[3-(pyridin-2-ylamino)propanoylamino]butanoic acid
PubChem CID166386107
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name(3S)-4-methoxy-4-oxo-3-[3-(pyridin-2-ylamino)propanoylamino]butanoic acid
SMILESCOC(=O)[C@H](CC(=O)O)NC(=O)CCNc1ccccn1
InChIInChI=1S/C13H17N3O5/c1-21-13(20)9(8-12(18)19)16-11(17)5-7-15-10-4-2-3-6-14-10/h2-4,6,9H,5,7-8H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t9-/m0/s1
InChIKeyRYKKEOCVPXTWAX-VIFPVBQESA-N
XLogP0.02
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyethyl)-3-(pyridin-2-ylamino)propanamide
CID 47371043
methyl 3-hydroxy-2-(pyridin-2-ylamino)propanoate
CID 62005676
3-methyl-4-(pyridin-2-ylamino)butanoic acid
CID 115219759
2-(pyridin-2-ylamino)ethyl hydrogen carbonate
CID 91086886
5-(pyridin-2-ylamino)pentanoic acid
CID 18518151
3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]pentanoyl]amino]propanoic acid
CID 10229602
3-[[(2S)-5-amino-5-oxo-2-[4-(pyridin-2-ylamino)butanoylamino]pentanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10119305
3-[[(2R)-3-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]propanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10185588
(3R)-3-benzamido-4-methoxy-4-oxobutanoic acid
CID 124500287
3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]-3-(2,2,2-trifluoroacetyl)oxypropanoyl]amino]propanoic acid
CID 69030271
3-[[(2R)-4-hydroxy-2-[5-(pyridin-2-ylamino)pentanoylamino]butanoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 69029244
(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methoxycarbonyl-6-(pyridin-2-ylamino)hexanoic acid
CID 22788887

Frequently Asked Questions

What is the IUPAC name of (3S)-4-methoxy-4-oxo-3-[3-(pyridin-2-ylamino)propanoylamino]butanoic acid?
The IUPAC name of (3S)-4-methoxy-4-oxo-3-[3-(pyridin-2-ylamino)propanoylamino]butanoic acid (CID 166386107) is (3S)-4-methoxy-4-oxo-3-[3-(pyridin-2-ylamino)propanoylamino]butanoic acid.
What is the SMILES notation for (3S)-4-methoxy-4-oxo-3-[3-(pyridin-2-ylamino)propanoylamino]butanoic acid?
The canonical SMILES for (3S)-4-methoxy-4-oxo-3-[3-(pyridin-2-ylamino)propanoylamino]butanoic acid is COC(=O)[C@H](CC(=O)O)NC(=O)CCNc1ccccn1.
What is the InChIKey of (3S)-4-methoxy-4-oxo-3-[3-(pyridin-2-ylamino)propanoylamino]butanoic acid?
The InChIKey is RYKKEOCVPXTWAX-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N3O5/c1-21-13(20)9(8-12(18)19)16-11(17)5-7-15-10-4-2-3-6-14-10/h2-4,6,9H,5,7-8H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t9-/m0/s1.
What are the key properties of (3S)-4-methoxy-4-oxo-3-[3-(pyridin-2-ylamino)propanoylamino]butanoic acid?
(3S)-4-methoxy-4-oxo-3-[3-(pyridin-2-ylamino)propanoylamino]butanoic acid has a molecular weight of 295.29 g/mol, XLogP of 0.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methoxy-4-oxo-3-[3-(pyridin-2-ylamino)propanoylamino]butanoic acid is sourced from PubChem (CID 166386107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).